- InChI
- InChI=1S/C6H9N3O8/c1-2-17-5(10)3-4-6(7(11)12,8(13)14)9(15)16/h2-4H2,1H3
- InChI Key
- FUAMTTZWZQPBFS-UHFFFAOYSA-N
- Formula
- C6H9N3O8
- SMILES
-
CCOC(=O)CCC([N+](=O)[O-])([N+]
(=O)[O-])[N+](=O)[O-] - Molecular Weight1
- 251.15
- CAS
- 15421-42-8
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6709 | Relay (... Calculated Property | |
| ΔcH°liquid | -3133.00 | kJ/mol | NIST |
| ΔfG° | -124.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -394.75 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 40.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.15 | kJ/mol | Relay (... Calculated Property |
| IE | 11.11 | eV | Relay (... Calculated Property |
| log10WS | -2.52 | Relay (... Calculated Property | |
| logPoct/wat | -0.186 | Crippen Calculated Property | |
| McVol | 155.100 | ml/mol | McGowan Calculated Property |
| Pc | 3488.88 | kPa | Joback Calculated Property |
| Tboil | 464.44 | K | Relay (... Calculated Property |
| Tc | 777.07 | K | Relay (... Calculated Property |
| Tfus | 276.85 | K | Relay (... Calculated Property |
| Vc | 0.510 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [455.19; 489.98] | J/mol×K | [865.26; 1125.47] | 
|
| Cp,gas | 455.19 | J/mol×K | 865.26 | Joback Calculated Property |
| Cp,gas | 462.96 | J/mol×K | 908.63 | Joback Calculated Property |
| Cp,gas | 469.86 | J/mol×K | 952.00 | Joback Calculated Property |
| Cp,gas | 475.95 | J/mol×K | 995.36 | Joback Calculated Property |
| Cp,gas | 481.29 | J/mol×K | 1038.73 | Joback Calculated Property |
| Cp,gas | 485.94 | J/mol×K | 1082.10 | Joback Calculated Property |
| Cp,gas | 489.98 | J/mol×K | 1125.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butyric acid, 4,4,4-trinitro-, ethyl ester.
Sources
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